N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 610971
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1c(onc1C1CC1)C(Nc1nc(nc(c1CC)C)N)C
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1onc(n1)C1CC1)C
• InChI: InChI=1S/C14H20N6O/c1-4-10-7(2)17-14(15)19-12(10)16-8(3)13-18-11(20-21-13)9-5-6-9/h8-9H,4-6H2,1-3H3,(H3,15,16,17,19)
• InChIKey: KIIGWTBATPPFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.507835
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8616119
• LogD (pH = 7.4): 2.0998266
• Log P: 2.6140363
• Molar Refractivity: 83.1829 cm^3
• Polarizability: 29.33166 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -3.01
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5